cyproconazole_RR_CONF14_water

Title:	cyproconazole_RR_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210295
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RR_CONF14_water
Cl	4.382447	-1.454356	0.177597
O	-1.912432	0.286300	-1.306820
N	-0.620908	2.437703	0.316864
N	-0.568579	2.809195	-0.967170
N	1.193599	3.622379	0.149779
C	-2.117452	-2.288851	-0.003839
C	-3.087591	-3.425894	0.115152
C	-2.912629	-2.716519	-1.193674
C	-2.316765	-0.953614	0.691947
C	-1.448193	0.135525	0.012609
C	-3.778012	-0.534026	0.816206
C	-1.601053	1.477024	0.766553
C	0.022359	-0.271197	0.042722
C	0.690254	-0.414782	1.258018
C	0.735284	-0.501260	-1.127339
C	2.025788	-0.777526	1.310392
C	2.074401	-0.865753	-1.094765
C	0.442205	2.912681	0.959802
C	2.710216	-1.000631	0.126202
C	0.532152	3.517316	-1.014619
H	-1.079554	-2.603478	-0.022367
H	-4.015736	-3.276817	0.651792
H	-2.679598	-4.423215	0.219961
H	-2.392214	-3.227490	-1.993803
H	-3.720894	-2.081940	-1.533029
H	-1.927476	-1.066840	1.710110
H	-4.241310	-0.329746	-0.148412
H	-3.888479	0.358850	1.431036
H	-4.361718	-1.310334	1.310027
H	-1.470057	1.354678	1.840513
H	-2.593996	1.892849	0.601719
H	-1.532468	1.100076	-1.671529
H	0.174679	-0.248413	2.195984
H	0.252438	-0.412050	-2.089987
H	2.522477	-0.882383	2.265073
H	2.608953	-1.042954	-2.018035
H	0.618245	2.738564	2.009084
H	0.864664	3.982964	-1.928733

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.733454
O2	C10	1.406820
O2	H32	0.969338
N3	C12	1.444233
N3	N4	1.337717
N3	C18	1.330106
N4	C20	1.309693
N5	C20	1.343270
N5	C18	1.313165
C6	C9	1.518783
C6	C7	1.499398
C6	C8	1.493624
C6	H21	1.084696
C7	C8	1.498950
C7	H23	1.082632
C7	H22	1.082432
C8	H24	1.082649
C8	H25	1.082194
C9	C10	1.549884
C9	C11	1.525365
C9	H26	1.095911
C10	C12	1.546421
C10	C13	1.526058
C11	H28	1.089700
C11	H29	1.089599
C11	H27	1.089433
C12	H31	1.089044
C12	H30	1.088815
C13	C14	1.394147
C13	C15	1.389329
C14	C16	1.384911
C14	H33	1.083179
C15	C17	1.388218
C15	H34	1.080643
C16	C19	1.385830
C16	H35	1.081254
C17	C19	1.383190
C17	H36	1.081468
C18	H37	1.078100
C20	H38	1.078423

Solvation input


CPCM Dielectric	-0.03018735Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1282.17341140	Eh
Nuclear Repulsion	1734.33151196	Eh
Electronic Energy	-3016.50492336	Eh
One Electron Energy	-5197.12611211	Eh
Two Electron Energy	2180.62118875	Eh
Potential Energy	-2560.09188609	Eh
Kinetic Energy	1277.91847469	Eh
Virial Ratio	2.00332958
Dispersion correction	-0.021519216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.18210	29.87473	-1.30737
y	-6.84096	6.71225	-0.12871
z	2.32823	-0.83061	1.49762
μ [Debye]			5.06364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.1734114	Eh
Final Single Point Energy	-1282.19493062
CPCM Dielectric	-0.03018735	Eh
Nuclear Repulsion	1734.33151196	Eh
Dispersion correction	-0.021519216	Eh

Report data

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